|
Feldspar |
| |
Grundy H D, Ito J |
 |
American Mineralogist 59 (1974) 1319-1326 |
|
The refinement of the crystal structure of a synthetic non-stoichiometric Sr |
|
feldspar |
|
_database_code_amcsd 0000436 |
|
8.3282 12.9801 7.1358 90 115.599 90 C2/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .0054 .1772 .2237 .52 .00395 .00122 .00339 -.00069 .00196 -.00015 |
|
Al1 .0054 .1772 .2237 .48 .00395 .00122 .00339 -.00069 .00196 -.00015 |
|
Si2 .6908 .1166 .3414 .61 .00387 .00093 .00381 -.00001 .00132 -.00018 |
|
Al2 .6908 .1166 .3414 .39 .00387 .00093 .00381 -.00001 .00132 -.00018 |
|
Sr .2696 0 .1306 .84 .00610 .00403 .01046 0 .00186 0 |
|
Na .2696 0 .1306 .03 .00610 .00403 .01046 0 .00186 0 |
|
OA(1) 0 .1329 0 .00739 .00159 .00560 0 .00415 0 |
|
OA(2) .5951 0 .2843 .00322 .00075 .00966 0 .00017 0 |
|
OB .8201 .1298 .2212 .00732 .00216 .01108 -.00005 .00526 .00112 |
|
OC .0193 .3052 .2518 .00665 .00170 .00999 -.00039 .00350 .00005 |
|
OD .1907 .1227 .4025 .00661 .00296 .00660 .00007 .00181 .00069 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Genthelvite |
 |
Hassan I, Grundy H D |
|
American Mineralogist 70 (1985) 186-192 |
|
The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2 |
|
_database_code_amcsd 0000969 |
|
8.109 8.109 8.109 90 90 90 P-43n |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn .1668 .1668 .1668 .0059 .0059 .0059 .0003 .0003 .0003 |
|
O .1377 .1381 .406 .0067 .0077 .0038 .0027 -.0015 -.0024 |
|
Be .25 0 .5 .0024 .0079 .0079 0 0 0 |
|
Si .25 .5 0 .0033 .004 .0040 .0000 0 0 |
|
S 0 0 0 .0065 .0065 .0065 .0000 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Genthelvite |
|
Hassan I, Grundy H D |
|
American Mineralogist 70 (1985) 186-192 |
|
The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2 |
|
_database_code_amcsd 0000970 |
|
8.149 8.149 8.149 90 90 90 P-43n |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn .1674 .1674 .1674 .0060 .0060 .0060 .0005 .0005 .0005 |
|
O .1382 .1385 .4029 .0050 .0057 .0040 .0022 .0022 .0014 |
|
Be .25 0 .5 .0066 .0053 .0053 0 0 0 |
|
Si .25 .5 0 .0030 .0023 .0023 0 0 0 |
|
S 0 0 0 .0068 .0068 .0068 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Danalite |
|
Hassan I, Grundy H D |
|
American Mineralogist 70 (1985) 186-192 |
|
The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2 |
|
_database_code_amcsd 0000971 |
|
8.218 8.218 8.218 90 90 90 P-43n |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe .1687 .1687 .1687 .0068 .0068 .0068 .0004 .0004 .0004 |
|
O .1394 .14 .4114 .0071 .0070 .0047 .0026 .0008 .0009 |
|
Be .25 0 .5 .0097 .0055 .0055 0 0 0 |
|
Si .25 .5 0 .0034 .0030 .0030 0 0 0 |
|
S 0 0 0 .0096 .0096 .0096 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Danalite |
|
Hassan I, Grundy H D |
|
American Mineralogist 70 (1985) 186-192 |
|
The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2 |
|
_database_code_amcsd 0000972 |
|
8.232 8.232 8.232 90 90 90 P-43n |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe .1693 .1693 .1693 .0069 .0069 .0069 .0003 .0003 .0003 |
|
O .1395 .1401 .4126 .0070 .0068 .0058 .0023 .0012 .0012 |
|
Be .25 0 .5 .0078 .0059 .0059 0 0 0 |
|
Si .25 .5 0 .0037 .0029 .0029 0 0 0 |
|
S 0 0 0 .0103 .0103 .0103 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Helvine |
|
Hassan I, Grundy H D |
|
American Mineralogist 70 (1985) 186-192 |
|
The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2 |
|
_database_code_amcsd 0000973 |
|
8.236 8.236 8.236 90 90 90 P-43n |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn .1687 .1687 .1687 .0082 .0082 .0082 .0018 .0018 .0018 |
|
O .1393 .14 .4134 .0077 .0083 .0078 .0031 .0012 .0004 |
|
Be .25 0 .5 .0085 .0074 .0074 0 0 0 |
|
Si .25 .5 0 .0050 .0044 .0044 0 0 0 |
|
S 0 0 0 .0140 .0140 .0140 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Helvine |
|
Hassan I, Grundy H D |
|
American Mineralogist 70 (1985) 186-192 |
|
The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2 |
|
_database_code_amcsd 0000974 |
|
8.291 8.291 8.291 90 90 90 P-43n |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn .1709 .1709 .1709 .97 .0079 .0079 .0079 .0002 .0002 .0002 |
|
O .1407 .1411 .4168 .0109 .0114 .0077 .0024 .0004 -.0024 |
|
Be .25 0 .5 .0069 .0093 .0093 0 0 0 |
|
Si .25 .5 0 .0062 .0077 .0077 0 0 0 |
|
S 0 0 0 .0112 .0112 .0112 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tremolite |
|
Hawthorne F C, Grundy H D |
|
The Canadian Mineralogist 14 (1976) 334-345 |
|
The crystal chemistry of the amphiboles: IV. X-ray and neutron refinements |
|
of the crystal structure of tremolite |
|
Sample: X-ray data |
|
_database_code_amcsd 0005124 |
|
9.863 18.048 5.285 90 104.79 90 C2/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
SiT1 .28005 .08417 .2979 .96 .00153 .00029 .00361 -.00005 .00087 -.00009 |
|
AlT1 .28005 .08417 .2979 .04 .00153 .00029 .00361 -.00005 .00087 -.00009 |
|
SiT2 .28803 .17132 .8050 .00138 .00031 .00346 -.00005 .00078 -.00006 |
|
MgM1 0 .08821 .5 .00198 .00039 .00397 0 .00113 0 |
|
MgM2 0 .17678 0 .00191 .00030 .00439 0 .00100 0 |
|
MgM3 0 0 0 .00208 .00028 .00432 0 .00067 0 |
|
CaM4 0 .27797 .5 .90 .00273 .00040 .00783 0 .00302 0 |
|
NaM4 0 .27797 .5 .10 .00273 .00040 .00783 0 .00302 0 |
|
NaAm .0407 .5 .0887 .09 2.1 |
|
KAm .0407 .5 .0887 .06 2.1 |
|
NaA2 0 .4901 0 .09 2.1 |
|
KA2 0 .4901 0 .06 2.1 |
|
O1 .1112 .0858 .2184 .00167 .00034 .00503 .00002 .00076 .00003 |
|
O2 .1189 .1706 .7247 .00145 .00049 .00494 -.00010 .00090 -.00002 |
|
OH3 .1072 0 .7152 .666 .00281 .00046 .00657 0 .00129 0 |
|
F3 .1072 0 .7152 .328 .00281 .00046 .00657 0 .00129 0 |
|
Cl3 .1072 0 .7152 .006 .00281 .00046 .00657 0 .00129 0 |
|
O4 .3646 .2482 .7931 .00273 .00030 .00623 -.00032 .00178 -.00027 |
|
O5 .3466 .1341 .1003 .00217 .00070 .00587 .00000 .00102 .00074 |
|
O6 .3437 .1183 .5913 .00219 .00058 .00545 .00013 .00140 -.00071 |
|
O7 .3386 0 .2913 .00249 .00024 .01037 0 .00146 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tremolite |
|
Hawthorne F C, Grundy H D |
|
The Canadian Mineralogist 14 (1976) 334-345 |
|
The crystal chemistry of the amphiboles: IV. X-ray and neutron refinements |
|
of the crystal structure of tremolite |
|
Sample: Neutron data |
|
_database_code_amcsd 0005125 |
|
9.863 18.048 5.285 90 104.79 90 C2/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
SiT1 .2799 .08424 .2974 .96 .00099 .00025 .00263 .00002 .00047 -.00008 |
|
AlT1 .2799 .08424 .2974 .04 .00099 .00025 .00263 .00002 .00047 -.00008 |
|
SiT2 .2882 .17133 .8056 .00100 .00026 .00379 -.00005 .00047 -.00011 |
|
MgM1 0 .0883 .5 .00130 .00023 .00328 0 .00064 0 |
|
MgM2 0 .1770 0 .00100 .00034 .00343 0 .00064 0 |
|
MgM3 0 0 0 .00139 .00016 .00319 0 .00062 0 |
|
CaM4 0 .2779 .5 .90 .00248 .00044 .00873 0 .00340 0 |
|
NaM4 0 .2779 .5 .10 .00248 .00044 .00873 0 .00340 0 |
|
NaAm .0450 .5 .1030 .09 1.4 |
|
KAm .0450 .5 .1030 .06 1.4 |
|
NaA2 0 .4897 0 .09 1.4 |
|
KA2 0 .4897 0 .06 1.4 |
|
O1 .1114 .08570 .2182 .00111 .00034 .00436 -.00005 .00030 -.00009 |
|
O2 .1187 .17067 .7251 .00098 .00044 .00448 -.00006 .00074 -.00019 |
|
Oh3 .1082 0 .7154 .666 .00181 .00045 .00598 0 .00105 0 |
|
F3 .1082 0 .7154 .328 .00181 .00045 .00598 0 .00105 0 |
|
Cl3 .1082 0 .7154 .006 .00181 .00045 .00598 0 .00105 0 |
|
O4 .3642 .24818 .7928 .00216 .00036 .00627 -.00032 .00116 -.00014 |
|
O5 .3467 .13391 .0998 .00160 .00066 .00368 -.00006 .00078 .00076 |
|
O6 .3437 .11805 .5910 .00154 .00056 .00553 .00003 .00090 -.00058 |
|
O7 .3380 0 .2921 .00193 .00030 .01067 0 .00088 0 |
|
H .2088 0 .7628 .666 .00254 .00218 .02455 0 .00005 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
LiScSi2O6 |
| |
Hawthorne F C, Grundy H D |
|
The Canadian Mineralogist 15 (1977) 50-58 |
|
Refinement of the crystal structure of LiScSi2O6 |
|
and structural variations in alkali pyroxenes |
|
_database_code_amcsd 0005137 |
|
9.8033 8.9581 5.3515 90 110.281 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .29900 .08678 .2778 .00112 .00145 .00363 -.00019 .00072 -.00004 |
|
ScM1 0 .89501 .25 .00126 .00129 .00376 0 .00081 0 |
|
LiM2 0 .2574 .25 .00536 .00593 .00962 0 .00311 0 |
|
O1 .1209 .0835 .1582 .00101 .00183 .00451 -.00011 .00070 .00011 |
|
O2 .3709 .2486 .3448 .00221 .00180 .00893 -.00076 .00222 -.00083 |
|
O3 .3545 .0057 .0579 .00161 .00400 .00661 -.00046 .00116 -.00278 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Manganocummingtonite |
| |
Hawthorne F C, Grundy H D |
|
The Canadian Mineralogist 15 (1977) 309-320 |
|
The crystal structure and site-chemistry of a zincian tirodite |
|
by least-squares refinement of X-ray and mossbauer data |
|
_database_code_amcsd 0005138 |
|
9.606 18.126 5.317 90 102.63 90 C2/m |
|
atom x y z occ Biso |
|
SiT1 .2864 .08426 .2784 .978 .58 |
|
AlT1 .2864 .08426 .2784 .022 .58 |
|
SiT2 .2955 .16977 .7853 .99 .60 |
|
FeT2 .2955 .16977 .7853 .01 .60 |
|
MgM1 0 .08711 .5 .708 .70 |
|
ZnM1 0 .08711 .5 .252 .70 |
|
MnM1 0 .08711 .5 .039 .70 |
|
MgM2 0 .17744 0 .781 .72 |
|
FeM2 0 .17744 0 .185 .72 |
|
ZnM2 0 .17744 0 .034 .72 |
|
MgM3 0 0 0 .722 .73 |
|
ZnM3 0 0 0 .177 .73 |
|
MnM3 0 0 0 .101 .73 |
|
MnM4 0 .26251 .5 .710 .92 |
|
CaM4 0 .26251 .5 .140 .92 |
|
NaM4 0 .26251 .5 .105 .92 |
|
FeM4 0 .26251 .5 .045 .92 |
|
O1 .1138 .0864 .2116 .64 |
|
O2 .1224 .1723 .7198 .74 |
|
OH3 .1130 0 .7104 .72 |
|
O4 .3751 .2469 .7767 .98 |
|
O5 .3501 .1307 .0673 1.00 |
|
O6 .3492 .1204 .5616 1.09 |
|
O7 .3439 0 .2787 1.11 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ferritaramite |
| |
Hawthorne F C, Grundy H D |
|
The Canadian Mineralogist 16 (1978) 53-62 |
|
The crystal chemistry of the amphiboles. VII. Crystal structure |
|
and site chemistry of potassian ferri-taramite |
|
_database_code_amcsd 0005147 |
|
9.923 18.134 5.352 90 104.84 90 C2/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
SiT1 .27973 .08621 .3005 .57 .56 .00178 .00040 .00496 -.00009 .00093 -.00008 |
|
AlT1 .27973 .08621 .3005 .43 .56 .00178 .00040 .00496 -.00009 .00093 -.00008 |
|
SiT2 .29085 .17241 .8105 .98 .53 .00161 .00041 .00464 -.00008 .00104 .00005 |
|
AlT2 .29085 .17241 .8105 .02 .53 .00161 .00041 .00464 -.00008 .00104 .00005 |
|
FeM1 0 .08945 .5 .730 .84 .00261 .00077 .00594 0 .00173 0 |
|
MgM1 0 .08945 .5 .270 .84 .00261 .00077 .00594 0 .00173 0 |
|
FeM2 0 .17993 0 .785 .66 .00198 .00046 .00645 0 .00132 0 |
|
MgM2 0 .17993 0 .102 .66 .00198 .00046 .00645 0 .00132 0 |
|
TiM2 0 .17993 0 .093 .66 .00198 .00046 .00645 0 .00132 0 |
|
AlM2 0 .17993 0 .02 .66 .00198 .00046 .00645 0 .00132 0 |
|
FeM3 0 0 0 .706 .74 .00274 .00043 .00608 0 .00099 0 |
|
MnM3 0 0 0 .153 .74 .00274 .00043 .00608 0 .00099 0 |
|
MgM3 0 0 0 .141 .74 .00274 .00043 .00608 0 .00099 0 |
|
CaM4 0 .28033 .5 .589 .89 .00317 .00054 .00948 0 .00352 0 |
|
NaM4 0 .28033 .5 .395 .89 .00317 .00054 .00948 0 .00352 0 |
|
MnM4 0 .28033 .5 .016 .89 .00317 .00054 .00948 0 .00352 0 |
|
NaAm .0437 .5 .0906 .223 1.8 |
|
KAm .0437 .5 .0906 .139 1.8 |
|
NaA2 0 .4889 0 .173 1.8 |
|
KA2 0 .4889 0 .108 1.8 |
|
O1 .1063 .0912 .2136 .85 .00234 .00070 .00695 -.00011 .00099 -.00008 |
|
O2 .1210 .1745 .7356 .82 .00165 .00075 .00777 .00000 .00056 .00001 |
|
OH3 .1104 0 .7099 .94 .00260 .00078 .00809 0 .00136 0 |
|
O4 .3662 .2499 .7939 .93 .00359 .00052 .00851 -.00035 .00272 -.00017 |
|
O5 .3494 .1364 .1004 1.06 .00225 .00101 .00936 -.00002 .00098 .00126 |
|
O6 .3425 .1189 .6015 1.04 .00259 .00083 .01015 .00001 .00153 -.00118 |
|
O7 .3353 0 .2886 1.27 .00313 .00079 .01451 0 .00127 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cancrinite |
|
Grundy H D, Hassan I |
|
The Canadian Mineralogist 20 (1982) 239-251 |
|
The crystal structure of a carbonate-rich cancrinite |
|
Note: Si-y coordinate changed to match reported bond lengths |
|
_database_code_amcsd 0005185 |
|
12.590 12.590 5.117 90 90 120 P6_3 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 2/3 1/3 .1339 .0312 .0312 .0849 .0156 0 0 |
|
Na2 .1232 .2490 .2959 .67 .0114 .0179 .0271 .0094 -.0018 -.0012 |
|
Ca2 .1232 .2490 .2959 .25 .0114 .0179 .0271 .0094 -.0018 -.0012 |
|
Si .3277 .4103 .75 .0065 .0078 .0065 .0039 .0002 .0003 |
|
Al .0752 .4125 .7510 .0072 .0086 .0070 .0043 .0000 .0006 |
|
O1 .2027 .4043 .6574 .0113 .0218 .0110 .0113 .0005 .0017 |
|
O2 .1131 .5635 .7281 .0221 .0115 .0268 .0113 .0014 .0012 |
|
O3 .0295 .3487 .0610 .0115 .0220 .0099 .0091 .0035 .0045 |
|
O4 .3131 .3566 .0439 .0159 .0225 .0091 .0133 .0013 .0045 |
|
O51 .0572 .1163 .6729 .38 .0124 .0127 .0801 .0055 .0000 .0042 |
|
O52 .0587 .1194 .9134 .38 .0147 .0144 .1004 .0086 .0005 -.0083 |
|
OH6 .6246 .3243 .6875 .33 .0982 .1073 .0332 .0714 -.0049 -.0053 |
|
C1 0 0 .6729 .38 .0207 .0207 .0619 .0103 0 0 |
|
C2 0 0 .9134 .38 .0112 .0112 .1411 .0056 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Vishnevite |
|
Hassan I, Grundy H D |
|
The Canadian Mineralogist 22 (1984) 333-349 |
|
The character of the cancrinite-vishnevite solid-solution series |
|
_database_code_amcsd 0005197 |
|
12.685 12.685 5.179 90 90 120 P6_3 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O1 .2017 .4049 .6698 .0129 .0247 .0167 .0123 .0019 .0027 |
|
O2 .1175 .5527 .7278 .0227 .0133 .0314 .0106 .0030 .0013 |
|
O3 .0406 .3599 .0393 .0141 .0259 .0104 .0085 .0037 .0043 |
|
O4 .3255 .3522 .0561 .0221 .0265 .0093 .0171 -.0001 .0033 |
|
SiT1 .3380 .4137 .7506 .0089 .0102 .0081 .0057 .0004 .0011 |
|
AlT2 .0831 .4124 .7500 .0077 .0104 .0081 .0048 .0004 .0011 |
|
O51 .0615 .1133 .6725 .24 .0346 .0356 |
|
O52 .0496 .1090 .9541 .24 .0637 .0637 |
|
S 0 0 .2918 .24 .0489 .0489 |
|
O7 0 0 .0737 .24 .0454 .0454 |
|
O6 .6184 .3043 .6893 .33 .0564 .0598 .0818 .0278 .0354 .0051 .0058 |
|
Na1 2/3 1/3 .1272 .0253 .0253 .0566 .0127 0 0 |
|
Na2 .1319 .2611 .2885 .75 .0472 .1326 .0305 .0678 -.0070 -.0133 |
|
K2 .1319 .2611 .2885 .17 .0472 .1326 .0305 .0678 -.0070 -.0133 |
|
Ca2 .1319 .2611 .2885 .02 .0472 .1326 .0305 .0678 -.0070 -.0133 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Nosean |
|
Hassan I, Grundy H D |
|
The Canadian Mineralogist 27 (1989) 165-172 |
|
The structure of nosean, ideally Na8(Al6Si6O24)SO4.H2O |
|
Note: O2 z-coordinate has been corrected according to the ICSD |
|
_database_code_amcsd 0005223 |
|
9.084 9.084 9.084 90 90 90 P-43n |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al .25 0 .5 .039 .039 .039 0 0 0 |
|
Si .25 .5 0 .020 .020 .020 .0320 .0320 .0320 |
|
O1 .137 .146 .544 .5 .039 |
|
O2 .153 .160 .475 .5 .035 |
|
Na1 .303 .303 .303 .21 .021 |
|
Na2 .674 .674 .674 .34 .046 |
|
Na3 .733 .733 .733 .46 .029 |
|
Wat3 .470 .470 .470 .12 .024 |
|
S 0 0 0 .49 .161 |
|
O4 .405 .405 .405 .49 .131 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Davyne |
|
Hassan I, Grundy H D |
|
The Canadian Mineralogist 28 (1990) 341-349 |
|
Structure of davyne and implications for stacking faults |
|
Sample BM1907,210 |
|
_database_code_amcsd 0005240 |
|
12.854 12.854 5.357 90 90 120 P6_3 |
|
atom x y z occ Uiso |
|
O1 .212 .424 .724 .019 |
|
O2 .112 .554 .746 .025 |
|
O3 .009 .340 .010 .007 |
|
O4 .328 .346 .025 .039 |
|
AlT1 .338 .413 .751 .63 .010 |
|
SiT1 .338 .413 .751 .37 .010 |
|
SiT2 .077 .414 .75 .60 .011 |
|
AlT2 .077 .414 .75 .40 .011 |
|
Cl 2/3 1/3 .711 .091 |
|
Ca 2/3 1/3 .218 .009 |
|
Na .153 .308 .258 .55 .038 |
|
K .118 .228 .264 .28 .049 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Davyne |
|
Hassan I, Grundy H D |
|
The Canadian Mineralogist 28 (1990) 341-349 |
|
Structure of davyne and implications for stacking faults |
|
Sample 1469 |
|
_database_code_amcsd 0005241 |
|
12.793 12.793 5.367 90 90 120 P6_3 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O1 .2128 .4266 .7284 .0093 .0220 .0338 .0111 .0009 .0043 |
|
O2 .1045 .5588 .7479 .0157 .0083 .0224 .0080 .0002 -.0013 |
|
O3 .0004 .3300 .0203 .0224 .0183 .0147 .0139 .0124 .0081 |
|
O4 .3205 .3383 .0028 .0143 .0221 .0143 .0065 -.0027 .0081 |
|
SiT1 .3289 .4101 .75 .0039 .0054 .0049 .0029 .0001 .0013 |
|
AlT2 .0704 .4099 .7508 .0038 .0051 .0059 .0025 -.0005 .0000 |
|
Cl 2/3 1/3 .7322 .1314 .1314 .0172 .0657 0 0 |
|
Ca 2/3 1/3 .2287 .97 .0114 .0114 .0221 .0057 0 0 |
|
Na .1518 .3109 .2716 .51 .0507 .1600 .0355 .0826 -.0019 -.0083 |
|
K .1106 .2264 .2564 .43 .0243 .0470 .0633 .0232 -.0007 .0029 |
|
O51 -.0511 .0462 .1384 .23 .0707 |
|
O52 .0591 .1148 .3619 .25 .0448 |
|
S 0 0 .2708 .25 .0156 .0156 .0579 .0078 0 0 |
|
O5 0 0 .4964 .28 .0723 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hauyne |
|
Hassan I, Grundy H D |
|
The Canadian Mineralogist 29 (1991) 123-130 |
|
The crystal structure of hauyne at 293 and 153 K |
|
Sample: at T = 153 K |
|
Locality: Valle Biacheela, Sacrafano, Italy |
|
_database_code_amcsd 0005256 |
|
9.1097 9.1097 9.1097 90 90 90 P-43n |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al 1/4 0 1/2 .007 .004 .009 .009 0 0 0 |
|
Si 1/4 1/2 0 .006 .007 .005 .005 0 0 0 |
|
Ol .1443 .1558 .4669 .020 .014 .019 .025 .0000 .0000 .0000 |
|
KC1 .6640 .6640 .6640 .2 .013 |
|
CaC2 .7009 .7009 .6640 .3 .025 |
|
NaC3 .7392 .7392 .7392 .54 .018 |
|
S .4669 .4669 .4669 .19 .045 .045 .045 .045 -.012 -.012 -.012 |
|
O2 .5995 .5995 .4669 .75 .145 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hauyne |
|
Hassan I, Grundy H D |
|
The Canadian Mineralogist 29 (1991) 123-130 |
|
The crystal structure of hauyne at 293 and 153 K |
|
Sample: at T = 293 K |
|
Locality: Valle Biacheela, Sacrafano, Italy |
|
_database_code_amcsd 0005257 |
|
9.1164 9.1164 9.1164 90 90 90 P-43n |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al 1/4 0 1/2 .009 .008 .009 .009 0 0 0 |
|
Si 1/4 1/2 0 .009 .009 .010 .010 0 0 0 |
|
Ol .1443 .1559 .4681 .023 .015 .023 .030 .012 .001 .002 |
|
KC1 .6636 .6636 .6636 .2 .019 |
|
CaC2 .7008 .7008 .7008 .3 .032 |
|
NaC3 .7374 .7374 .7374 .54 .017 |
|
S .4657 .4657 .4657 .19 .050 .050 .050 .050 -.010 -.010 -.010 |
|
O2 .5972 .5972 .5972 .75 .163 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Beryl |
|
Sherriff B L, Grundy H D, Hartman J S, Hawthorne F C, Cerny P |
|
The Canadian Mineralogist 29 (1991) 271-285 |
|
The incorporation of alkalis in beryl: multi-nuclear MAS NMR |
|
and crystal-structure study |
|
Sample: SHEE-1-6 |
|
Locality: SHEE-1 pegmatite dike, eastern end of Shatford Lake, southeastern Manitoba, Canada |
|
_database_code_amcsd 0005258 |
|
9.206 9.206 9.185 90 90 120 P6/mcc |
|
atom x y z occ Uiso |
|
Si .3875 .1158 0 .0029 |
|
Be 1/2 0 1/4 .0057 |
|
Al 2/3 1/3 1/4 .98 .0046 |
|
Fe 2/3 1/3 1/4 .02 .0046 |
|
O1 .3095 .2362 0 .0080 |
|
O2 .4987 .1454 .1454 .0053 |
|
Na 0 0 0 .03 .0150 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Beryl |
|
Sherriff B L, Grundy H D, Hartman J S, Hawthorne F C, Cerny P |
|
The Canadian Mineralogist 29 (1991) 271-285 |
|
The incorporation of alkalis in beryl: multi-nuclear MAS NMR |
|
and crystal-structure study |
|
Sample: EEE-10 |
|
Locality: Bernic Lake, Manitoba, Canada |
|
_database_code_amcsd 0005259 |
|
9.202 9.202 9.207 90 90 120 P6/mcc |
|
atom x y z occ Uiso |
|
Si .3888 .1181 0 .0051 |
|
Be 1/2 0 1/4 .93 .0094 |
|
Li 1/2 0 1/4 .07 .0094 |
|
Al 2/3 1/3 1/4 .0054 |
|
O1 .3064 .2354 0 .0119 |
|
O2 .4984 .1468 .1448 .0102 |
|
Na 0 0 0 .23 .0129 |
|
Li 0 0 0 .33 .0129 |
|
Cs 0 0 1/4 .08 .0484 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Beryl |
|
Sherriff B L, Grundy H D, Hartman J S, Hawthorne F C, Cerny P |
|
The Canadian Mineralogist 29 (1991) 271-285 |
|
The incorporation of alkalis in beryl: multi-nuclear MAS NMR |
|
and crystal-structure study |
|
Sample: BLM503 |
|
Locality: Bernic Lake, Manitoba, Canada |
|
_database_code_amcsd 0005260 |
|
9.210 9.210 9.230 90 90 120 P6/mcc |
|
atom x y z occ Uiso |
|
Si .3890 .1185 0 .0042 |
|
Be 1/2 0 1/4 .90 .0088 |
|
Li 1/2 0 1/4 .10 .0088 |
|
Al 2/3 1/3 1/4 .0052 |
|
O1 .3060 .2354 0 .0117 |
|
O2 .4982 .1469 .1448 .0103 |
|
Na 0 0 0 .19 .0217 |
|
Li 0 0 0 .32 .0217 |
|
Cs 0 0 1/4 .11 .0367 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Beryl |
|
Sherriff B L, Grundy H D, Hartman J S, Hawthorne F C, Cerny P |
|
The Canadian Mineralogist 29 (1991) 271-285 |
|
The incorporation of alkalis in beryl: multi-nuclear MAS NMR |
|
and crystal-structure study |
|
Sample: T-24 |
|
Locality: Bernic Lake, Manitoba, Canada |
|
_database_code_amcsd 0005261 |
|
9.228 9.228 9.240 90 90 120 P6/mcc |
|
atom x y z occ Uiso |
|
Si .3893 .1192 0 .0070 |
|
Be 1/2 0 1/4 .85 .0122 |
|
Li 1/2 0 1/4 .15 .0122 |
|
Al 2/3 1/3 1/4 .0054 |
|
O1 .3043 .2349 0 .0147 |
|
O2 .4985 .1477 .1466 .0145 |
|
Na 0 0 0 .28 .0251 |
|
Li 0 0 0 .01 .0251 |
|
Cs 0 0 1/4 .15 .0389 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cancrinite |
|
Hassan I, Grundy H D |
|
The Canadian Mineralogist 29 (1991) 377-383 |
|
The crystal structure of basic cancrinite, ideally |
|
Na8[Al6Si6O24](OH)2.3H2O |
|
_database_code_amcsd 0005267 |
|
12.664 12.664 5.159 90 90 120 P6_3 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O1 .2022 .4034 .6653 .0104 .0252 .0173 .0116 -.0002 .0005 |
|
O2 .1184 .5647 .7269 .0204 .0141 .0359 .0106 .0054 .0040 |
|
O3 .0287 .3531 .0579 .0172 .0264 .0074 .0120 .0037 .0044 |
|
O4 .3190 .3611 .0421 .0254 .0267 .0101 .0197 .0011 .0026 |
|
Si .3298 .4125 .75 .0089 .0096 .0079 .0055 -.0011 .0003 |
|
Al .0764 .4133 .7515 .0071 .0086 .0084 .0035 -.0005 .0011 |
|
O51 .0514 .1087 .6714 .17 .0214 |
|
O52 .0541 .1096 .9377 .17 .0236 |
|
O5 0 0 .6913 .34 .0361 |
|
O6 .6152 .3097 .6835 .33 .0637 .0653 .0471 .0232 .0056 .0090 |
|
Na1 2/3 1/3 .1250 .0218 .0218 .0567 .0109 0 0 |
|
Na2 .1320 .2669 .2867 .0286 .0563 .0386 .0288 -.0032 -.0062 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tugtupite |
|
Hassan I, Grundy H D |
|
The Canadian Mineralogist 29 (1991) 385-390 |
|
The crystal structure and thermal expansion of tugtupite, |
|
Na8[Al2Be2Si8O24]Cl2 |
|
_database_code_amcsd 0005268 |
|
8.640 8.640 8.873 90 90 90 I-4 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al 0 1/2 3/4 .0078 .0078 .0074 0 0 0 |
|
Be 0 1/2 1/4 .0086 .0086 .0123 0 0 0 |
|
Si .0127 .2533 .4958 .0071 .0063 .0086 -.0002 -.0002 -.0003 |
|
O1 .1504 .1343 .4417 .0126 .0116 .0128 .0046 .0010 .0001 |
|
O2 .3472 .0385 .6488 .0107 .0119 .0132 -.0003 -.0035 -.0004 |
|
O3 .4256 .1486 .1377 .0112 .0114 .0135 -.0001 .0005 .0038 |
|
Na .1563 .1972 .1818 .0206 .0160 .0199 .0007 .0024 .0012 |
|
Cl 0 0 0 .0228 .0228 .0244 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Jervisite |
|
Hawthorne F C, Grundy H D |
 |
Acta Crystallographica B29 (1973) 2615-2616 |
|
Refinement of the crystal structure of NaScSi2O6 |
|
Locality: synthetic |
|
_database_code_amcsd 0009492 |
|
9.8438 9.0439 5.3540 90 107.215 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
NaM2 0 .3036 .25 1.31 .00497 .00286 .00773 0 -.00139 0 |
|
ScM1 0 .89627 .25 .42 .00117 .00117 .00390 0 .00027 0 |
|
SiA1 .29130 .08731 .2439 .40 .00102 .00128 .00362 -.00016 .00032 -.00006 |
|
O1A1 .1182 .0785 .1455 .51 .00093 .00205 .00424 -.00017 -.00010 .00028 |
|
O2A1 .3591 .2479 .3072 .70 .00206 .00189 .00693 -.00080 .00084 -.00045 |
|
O3A1 .3504 .0082 .0179 .66 .00164 .00249 .00543 .00006 .00071 -.00092 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Lazurite |
|
Hassan I, Peterson R C, Grundy H D |
|
Acta Crystallographica C41 (1985) 827-832 |
|
The structure of lazurite, ideally Na6Ca2(Al6Si6O24)S2, a member of the |
|
sodalite group |
|
Locality: Sary-Sang, Afghanistan |
|
_database_code_amcsd 0010009 |
|
9.105 9.105 9.105 90 90 90 P-43n |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 .178 .178 .178 .35 .052 |
|
Na2 .231 .231 .231 .21 .041 |
|
Ca2 .231 .231 .231 .20 .041 |
|
Mg2 .231 .231 .231 .09 .041 |
|
Na3 .305 .305 .305 .22 .035 |
|
Al .25 0 .5 .99 .034 .062 .019 .019 0 0 0 |
|
Si .25 0 .5 .01 .034 .062 .019 .019 0 0 0 |
|
Si .25 .5 0 .039 .013 .052 .052 0 0 0 |
|
O1 .133 .147 .545 .5 .039 |
|
O2 .157 .158 .474 .5 .039 |
|
O3 .598 .598 .598 .78 .212 |
|
S 0 0 0 .168 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Lazurite |
|
Hassan I, Peterson R C, Grundy H D |
|
Acta Crystallographica C41 (1985) 827-832 |
|
The structure of lazurite, ideally Na6Ca2(Al6Si6O24)S2, a member of the |
|
sodalite group |
|
Locality: Baffin Island |
|
_database_code_amcsd 0010010 |
|
9.054 9.054 9.054 90 90 90 P-43n |
|
atom x y z occ Uiso |
|
Na1 .196 .196 .196 .43 .060 |
|
Na2 .245 .245 .245 .15 .035 |
|
Ca2 .245 .245 .245 .15 .035 |
|
Na3 .317 .317 .317 .29 .061 |
|
Al .25 0 .5 .97 .037 |
|
Si .25 0 .5 .03 .037 |
|
Si .25 .5 0 .038 |
|
O1 .133 .144 .551 .37 .046 |
|
O2 .153 .161 .474 .40 .054 |
|
O3 .598 .598 .598 .36 .205 |
|
O4 .402 .402 .402 .21 .140 |
|
S 0 0 0 .137 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ferrotschermakite |
|
Hawthorne F C, Grundy H D |
|
Mineralogical Magazine 39 (1973) 36-48 |
|
The crystal chemistry of the amphiboles. I: Refinement of the crystal structure |
|
of ferrotschermakite |
|
Locality: Frood Mine, Sudbury, Ontario, Canada |
|
_database_code_amcsd 0014457 |
|
9.8179 18.1060 5.3314 90 105.00 90 C2/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
NaA2 0 .4784 0 .025 1.3 |
|
KA2 0 .4784 0 .030 1.3 |
|
NaAm .0272 .5 .0621 .04 1.74 |
|
K2Am .0272 .5 .0621 .04 1.74 |
|
CaM4 0 .2806 .5 .93 .00316 .00051 .00802 0 .00233 0 |
|
MgM4 0 .2806 .5 .010 .00316 .00051 .00802 0 .00233 0 |
|
MnM4 0 .2806 .5 .01 .00316 .00051 .00802 0 .00233 0 |
|
NaM4 0 .2806 .5 .05 .00316 .00051 .00802 0 .00233 0 |
|
FeM1 0 .0902 .5 .610 .00278 .00038 .00523 0 .00181 0 |
|
MgM1 0 .0902 .5 .390 .00278 .00038 .00523 0 .00181 0 |
|
FeM2 0 .1782 0 .15 .00201 .00029 .00495 0 .00064 0 |
|
TiM2 0 .1782 0 .05 .00201 .00029 .00495 0 .00064 0 |
|
AlM2 0 .1782 0 .65 .00201 .00029 .00495 0 .00064 0 |
|
MgM2 0 .1782 0 .100 .00201 .00029 .00495 0 .00064 0 |
|
FeM2 0 .1782 0 .050 .00201 .00029 .00495 0 .00064 0 |
|
FeM3 0 0 0 .780 .00252 .00021 .00548 0 .00059 0 |
|
MgM3 0 0 0 .220 .00252 .00021 .00548 0 .00059 0 |
|
AlT1 .2799 .0864 .3012 .38 .00189 .00036 .00544 -.00013 .00073 .00001 |
|
SiT1 .2799 .0864 .3012 .62 .00189 .00036 .00544 -.00013 .00073 .00001 |
|
AlT2 .2926 .1736 .8161 .12 .00203 .00034 .00503 .00001 .00097 .00007 |
|
SiT2 .2926 .1736 .8161 .88 .00203 .00034 .00503 .00001 .00097 .00007 |
|
H .202 0 .784 .99 .5 |
|
O1 .1046 .0936 .2099 .00287 .00087 .00812 -.00014 .00126 -.00015 |
|
O2 .1198 .1766 .7419 .00222 .0006 .00733 -.00002 .00077 -.00009 |
|
O3 .1136 0 .7126 .00419 .00059 .00781 0 .00285 0 |
|
O4 .3713 .2511 .7951 .00357 .00033 .01034 -.00029 .00297 .00016 |
|
O5 .3516 .1401 .1093 .00261 .00085 .00811 -.00009 .00071 .00084 |
|
O6 .3418 .1206 .6021 .00306 .00068 .00996 -.00013 .00153 -.00099 |
|
O7 .3323 0 .2861 .00414 .00071 .01722 0 .00304 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Oxy-kaersutite |
| |
Hawthorne F C, Grundy H D |
|
Mineralogical Magazine 39 (1973) 390-400 |
|
The crystal chemistry of the amphiboles II. Refinement of the crystal structure |
|
of oxy-kaersutite |
|
Locality: Kangerdluarsuq, Southern Greenland |
|
_database_code_amcsd 0014462 |
|
9.8920 18.064 5.3116 90 105.388 90 C2/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
NaA2 0 .4917 0 .27 1.15 |
|
KAm .0467 .5 .0901 .22 1.76 |
|
CaM4 0 .27890 .5 .96 .00309 .00055 .00896 0 .00362 0 |
|
MnM4 0 .27890 .5 .005 .00309 .00055 .00896 0 .00362 0 |
|
MgM4 0 .27890 .5 .025 .00309 .00055 .00896 0 .00362 0 |
|
FeM4 0 .27890 .5 .010 .00309 .00055 .00896 0 .00362 0 |
|
MgM1 0 .0817 .5 .657 .00211 .00035 .00697 0 .00169 0 |
|
FeM1 0 .0817 .5 .343 .00211 .00035 .00697 0 .00169 0 |
|
MgM2 0 .1767 0 .502 .00194 .00038 .00727 0 .00159 0 |
|
FeM2 0 .1767 0 .056 .00194 .00038 .00727 0 .00159 0 |
|
TiM2 0 .1767 0 .257 .00194 .00038 .00727 0 .00159 0 |
|
AlM2 0 .1767 0 .185 .00194 .00038 .00727 0 .00159 0 |
|
MgM3 0 0 0 .765 .00234 .00027 .00619 0 .00057 0 |
|
FeM3 0 0 0 .235 .00234 .00027 .00619 0 .00057 0 |
|
AlT1 .2823 .08560 .3045 .47 .00166 .00029 .00433 -.00011 .0008 -.00007 |
|
SiT1 .2823 .08560 .3045 .53 .00166 .00029 .00433 -.00011 .0008 -.00007 |
|
AlT2 .2908 .17304 .8118 .06 .00143 .00032 .0048 -.00005 .00057 .00005 |
|
SiT2 .2908 .17304 .8118 .94 .00143 .00032 .0048 -.00005 .00057 .00005 |
|
O1 .1058 .0870 .2196 .00222 .00058 .00719 -.00014 .00138 -.0002 |
|
O2 .1184 .1713 .7291 .00191 .00061 .00784 .00013 .00153 .00031 |
|
O3 .1065 0 .7160 .00282 .0006 .00994 0 .00153 0 |
|
O4 .3651 .2514 .7891 .00333 .00043 .00832 -.00015 .00211 .00014 |
|
O5 .3504 .1402 .1107 .00303 .00085 .00784 -.00008 .00124 .00103 |
|
O6 .3469 .1181 .6094 .00282 .00077 .01104 .00008 .00244 -.0011 |
|
O7 .3414 0 .2859 .00268 .00063 .01804 0 .0001 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
